Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -189.104023 |
Energy at 298.15K | -189.106906 |
HF Energy | -188.601938 |
Nuclear repulsion energy | 73.116695 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3128 | 2960 | 24.34 | |||
2 | A1 | 1604 | 1518 | 6.38 | |||
3 | A1 | 1351 | 1278 | 33.49 | |||
4 | A1 | 822 | 778 | 1.68 | |||
5 | A2 | 1053 | 997 | 0.00 | |||
6 | B1 | 3224 | 3052 | 36.05 | |||
7 | B1 | 1213 | 1148 | 8.90 | |||
8 | B2 | 1294 | 1224 | 0.63 | |||
9 | B2 | 971 | 919 | 21.66 |
A | B | C |
---|---|---|
0.95910 | 0.84754 | 0.49583 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.730 |
H2 | 0.927 | 0.000 | 1.309 |
H3 | -0.927 | 0.000 | 1.309 |
O4 | 0.000 | 0.744 | -0.437 |
O5 | 0.000 | -0.744 | -0.437 |
C1 | H2 | H3 | O4 | O5 | |
---|---|---|---|---|---|
C1 | 1.0930 | 1.0930 | 1.3841 | 1.3841 | H2 | 1.0930 | 1.8537 | 2.1126 | 2.1126 | H3 | 1.0930 | 1.8537 | 2.1126 | 2.1126 | O4 | 1.3841 | 2.1126 | 2.1126 | 1.4872 | O5 | 1.3841 | 2.1126 | 2.1126 | 1.4872 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O4 | O5 | 57.503 | C1 | O5 | O4 | 57.503 | |
H2 | C1 | H3 | 115.984 | H2 | C1 | O4 | 116.554 | |
H2 | C1 | O5 | 116.554 | H3 | C1 | O4 | 116.554 | |
H3 | C1 | O5 | 116.554 | O4 | C1 | O5 | 64.994 |